46889088 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 16 16 16 18 18 19 19 19 20 20 21 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 17 15 22 25 24 26 9 12 13 11 12 35 11 14 17 15 17 40 10 29 30 11 15 31 32 16 33 34 18 36 37 19 38 39 20 21 41 42 43 22 44 23 45 24 24 46 27 47 48 28 49 50 51 52 53 54 55 56 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 5.4641 7.1962 3.732 3.732 9.8622 8.9561 7.1962 6.3301 8.9561 8.0622 8.0622 9.8622 10.7263 7.1962 7.1962 11.5942 6.3301 6.3301 12.4583 5.4641 6.3301 4.5981 5.4641 4.5981 2.866 3.732 2 2.866 9.3497 8.5515 10.0712 10.473 11.123 10.3259 8.949 7.4082 7.8067 11.1975 11.9946 5.7932 12.7704 12.9941 12.1462 5.4641 6.8671 5.4641 2.4675 3.2646 3.9441 4.3426 2.31 1.4631 1.69 2.556 2.3291 3.176 0.75 3.75 -0.25 -2.25 2.2708 0.7153 0.75 2.25 2.7847 2.25 1.25 1.2292 2.7742 -0.25 2.75 2.2775 1.25 -0.75 2.7808 -0.25 -1.75 -0.75 -2.25 -1.75 -0.75 -3.25 -0.25 -3.75 3.2637 3.2544 0.6455 1.3353 3.2506 3.2476 0.0954 -0.8326 -0.1423 1.801 1.8041 2.56 2.2451 3.0929 3.3166 0.37 -2.06 -2.87 -1.225 -1.225 -3.8326 -3.1423 0.2869 0.06 -0.7869 -3.2131 -4.06 -4.2869 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 10 10 18 18 20 21 22 23 11 17 15 17 11 15 20 21 22 23 24 24 0 Compound Canonicalized 5 2010.09.10 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 612 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB000400000000000000000000000000000000000304080000000000000B10000001E04100000000C04E19806330683C004008C02215250008208002020090888810E8CC88D262A84F11B86382AECC1138AA847B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-thioxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5<I>H</I>-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3,4-diethoxybenzyl)-6-propyl-2-thioxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H28N4O3S/c1-4-9-23-12-15-18(21-13-23)24(20(28)22-19(15)25)11-14-7-8-16(26-5-2)17(10-14)27-6-3/h7-8,10,21H,4-6,9,11-13H2,1-3H3,(H,22,25,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OGJGBMJTYZNTDD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.18821194 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H28N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCN1CC2=C(NC1)N(C(=S)NC2=O)CC3=CC(=C(C=C3)OCC)OCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCN1CC2=C(NC1)N(C(=S)NC2=O)CC3=CC(=C(C=C3)OCC)OCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.18821194 28 0 0 0 0 0 0 0 1 -1